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RISTheoretical investigation of 1,3-Di(n-pyridyl)-1,3-propanediones
The formation of the hydrogen bond stabilizes the chelated enol forms of β-diketones. Several experimental and theoretical data imply that some substituents in α- or β-positions significantly change the strength of ...
Tautomerization and intramolecular hydrogen bond strength of 1-(4- Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione by quantum calculations and experimental spectroscopy
Two stable cis-enol forms can be drawn for p-Cl-TFBA and TFBA,
the structure and their relative stabilities, calculated at B3LYP/6-311++G** level of theory, are
show in Fig.1. The relative stabilities for the ...
The Cu-O strength of Copper (II) X-benzoylacetonate, X=Cland F; by DFT calculations
The metal complexes of β-diketons have been used as heterogeneous catalysts. In this work we studied the effect of Cl and F atoms in the para positionof benzoylacetone,as ligand,on theCu-O strength of the titled molecules, ...
Intramolecular hydrogen bonding and vibrational assignment of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione
Intramolecular hydrogen bonding (IHB) and vibrational frequencies of 1,1,1-trifluoro-5,5-dimethyl-2,
4-hexanedione (TFDMHD) have been investigated by means of density functional theory (DFT) calculations, Atoms in ...
Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II)
Conformational analysis, molecular structure, relative stability, and complete vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II), Cu(tmhd)2, were investigated by density functional theory ...
Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone (A Theoretical and Experimental Study)
Conformational stability, equilibrium constant between two stable cis-enol forms, and
intramolecular hydrogen bonding (IHB) of benzoylacetone (BA) and p-substituted benzoylacetone
(X-BA), where X=NO2, OCH3, ...
Molecular Structure and Intramolecular hydrogen bonding of 4-phenyliamino-3-penten-2-one and its para substitutions
,-unsaturated--ketoamines are capable of forming an N-H…O asymmetric intramolecular hydrogen bond. The 4-amino-3-penten-2-one has an N-H…O intramolecular hydrogen bond. Furthermore this compound is capable of forming ...
Study of the intramolecular hydrogen bonding of some α-cyano-1,3–diketones by using AIM and NBO calculations
The cis-enol form of β-diketones is characterized by a strong intramolecular hydrogen bond [1,2]. The formation of the hydrogen bond causes an increase in resonance conjugation through the resulting six-member chelating ...
Structure and hydrogen bond strength of the enol form of Furoylacethylacetone
From the theoretical point of view, 32 enol forms for FAA can be drawn, which only four cisenol
conformers have the six-membered chelated ring of the intramolecular hydrogen
bonding (IHB). For comparison, the ...
Vibrational assignment and structure of N-phenylthiobenzamide - A DFT approach
FTIR and Raman spectra of an anti-bacterial compound, N-phenylthiobenzamide (NptbH), were recorded in the solid phase and in solution. The harmonic vibration wavenumbers, for both the tautomeric forms of NptbH, as well as ...